methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate

C13H14N2O5 — CID 2891958

IUPACmethyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)9-4-2-8(3-5-9)12-10(15(18)19)6-7-11(16)14-12/h2-5,10,12H,6-7H2,1H3,(H,14,16)
InChIKeyUVXBSXLPWBAFPP-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.07
Rot. Bonds3

About methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate

methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate (PubChem CID 2891958) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate
PubChem CID2891958
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Namemethyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O5/c1-20-13(17)9-4-2-8(3-5-9)12-10(15(18)19)6-7-11(16)14-12/h2-5,10,12H,6-7H2,1H3,(H,14,16)
InChIKeyUVXBSXLPWBAFPP-UHFFFAOYSA-N
XLogP1.07
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate?
The IUPAC name of methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate (CID 2891958) is methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate is COC(=O)c1ccc(C2NC(=O)CCC2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate?
The InChIKey is UVXBSXLPWBAFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-20-13(17)9-4-2-8(3-5-9)12-10(15(18)19)6-7-11(16)14-12/h2-5,10,12H,6-7H2,1H3,(H,14,16).
What are the key properties of methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate?
methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate has a molecular weight of 278.26 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-nitro-6-oxopiperidin-2-yl)benzoate is sourced from PubChem (CID 2891958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).